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Merged
fstein93 merged 69 commits into from
May 12, 2025
Merged

GFN2 #4190

fstein93 merged 69 commits into from
May 12, 2025

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@jpoto
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@jpoto jpoto commented May 7, 2025

Enable GFN2 for molecules via tblite interface

fstein93
fstein93 reviewed May 8, 2025
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fstein93
fstein93 reviewed May 8, 2025
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@jpoto jpoto force-pushed the jvp_gfn2 branch 2 times, most recently from 7cf62aa to 8fb726b Compare May 12, 2025 09:02
Johann Pototschnig added 26 commits May 12, 2025 16:42
tblite interface starting
d9b8be2
update compiling for DFTD4/TBLITE
dc87df2
fixed linking for tblite
0736d7e
extended tblite interface
f627b9b
started adding keywords
7664089
further integration of tblite
db204c2
added tblite initialization routines
9fb2919
trying to improve tblite build
2093bba
linking works for tblite
df87273
xsmall fix for tblite
00fdaaf
adding small fixes and tests for tblite
ded8beb
basis set reading seems accurate
6fb5a02
fixing normalization for tblite
133c5f6
starting the hamiltonian build
4d6340d
addded overlap for tblite build
4416a2c
correcting rebasing errors
ea045a0
adding printing for the xtb hamiltonian
888d635
small fix for tblite in qs_kinds
d4d5693
several fixes, print hamiltonian for comparison
aca9706
Diagonal elements are working fot tblite interface
4d9e641
adding new test for tblite
6c77042
tblite hamiltonian build seems to work
e360326
tblite: Fock works, density still missing
712481b
additional fixes for tblite in qs_environment
25cfc5a
setting occupation info for density matrix
6caf76b
density matrix works in tblite
0ca2172
Johann Pototschnig added 26 commits May 12, 2025 16:47
fixing an error in gfn1
84a93a6
small fix in tblite interface
1fbd9cd
updating tests
b3f6e11
small fix and additional test for tblite
bfbd9f4
small fix, new ipea-xtb tests
86b77ea
adding gfn1 test
142a25c
preparing gfn2 tests
a84c588
missing rm
1ed9e7d
starting dipole / quadrupole
bafc7f4
add tensor to stor dipole and quadrupole for gfn2
38a4683
started saving dipole moment fog GFN2
58a4438
getting dipole and quadrupole matrix elemnts
cc831fc
remove printing from tblite_interface
7661208
start expectation value comp. in tblite
742b099
dipole and quadrupole expectation values seem tor be working
879bfaa
fix for tblite cleanup
cba4f4c
adding dipole and quadrupole contributions to tblite hamiltonian
c1a0047
fixing formating for tblite
2389451
some cleanup and fixxing for gfn2/tblite
5880c7d
fixing gfn2 test
9de29f9
small fixes for gfn2 (build without tblite)
006e053
tblite mpi fix and issues by frederick
ebe7c35
small installation fixes
1f7771f
small fixes
3e903fa
mark unused variables
a74fc47
small fix in D4 installation
1487901
@fstein93 fstein93 merged commit 133b8a2 into cp2k:master May 12, 2025
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@awvwgk awvwgk mentioned this pull request Jul 31, 2025
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BelizSertcan pushed a commit to BelizSertcan/cp2k that referenced this pull request Nov 24, 2025
@jpoto @BelizSertcan
GFN2 (cp2k#4190)
eb490c0 
Co-authored-by: Johann Pototschnig <j.pototschnig@hzdr.de>
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@jpoto @fstein93